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Title: | Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies |
Authors: | Ahmed, Mahmood Imran, Muhammad Muddassar, , Muhammad Hussain, Riaz Khan, Muhammad Usman Ahmad, Saghir Mehboob, Muhammad Yasir Ashfaq, Saira |
Keywords: | Docking studies : Hydrazide; Isonicotinoyl; Urease; DFT; |
Issue Date: | 15-Nov-2020 |
Publisher: | ELSEVIER |
Citation: | Mahmood Ahmed, Muhammad Imran, Muhammad Muddassar, Riaz Hussain, Muhammad Usman Khan, Saghir Ahmad, Muhammad Yasir Mehboob, Saira Ashfaq, Benzenesulfonohydrazides inhibiting urease: Design, synthesis, their in vitro and in silico studies, Journal of Molecular Structure, Volume 1220, 2020, 128740, ISSN 0022-2860, https://doi.org/10.1016/j.molstruc.2020.128740. |
Series/Report no.: | Journal of Molecular Structure Volume 1220, 15 November 2020, 128740; |
Abstract: | Keeping in view the therapeutic importance of ureases due to its involvement in different pathological conditions, its inhibition was investigated by newly synthesized benzenesulfonohydrazides. Elemental analysis, IR, 1H NMR and 13C NMR spectral studies were performed to elucidate the structure of benzenesulfonohydrazides. In vitro urease enzyme inhibition assay revealed the compound INS-5 was found to be the most potent (IC50 = 1.11±0.29µM) among the tested compounds. The compound INS 2 was competitive inhibitor with Ki value 5.60 µM while the compounds INS-1 and INS-5 were mixed type of inhibitors with Ki values 4.32 and 2.76 µM respectively. Ancillary to synthetic studies, DFT and TDDFT calculations at B3LYP/6-311G(d,p) level of theory were performed for comparative analysis of spectroscopic data, frontier molecular orbitals (FMOs), natural bond orbital (NBO) analysis and molecule electrostatic potential (MEP) surface. Overall, experimental findings were supported nicely by corresponding DFT computed results. The NBO analysis confirmed that the presence of hyperconjugative interactions are pivotal cause for stability of investigated compounds. Global reactivity descriptors were also calculated using the energies of FMOs energies. Molecular docking studies were performed to identify the plausible binding mode of the competitive inhibitor. |
Description: | https://www.sciencedirect.com/science/article/abs/pii/S0022286020310656 |
URI: | http://localhost:8080/xmlui/handle/123456789/1273 |
Appears in Collections: | School of Life Sciences |
Files in This Item:
File | Description | Size | Format | |
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2020 Benzenesulfonohydrazides inhibiting urease_ Design, synthesis, their in vitro and in silico studies.pdf | 2.33 MB | Adobe PDF | View/Open |
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